tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate

C14H21N3O3S — CID 129309383

IUPACtert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate
SMILESCSc1ccc(N=O)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)16-8-7-15-12-9-10(21-4)5-6-11(12)17-19/h5-6,9,15H,7-8H2,1-4H3,(H,16,18)
InChIKeyYCYJOHIPUTZKAG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate

tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate (PubChem CID 129309383) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate
PubChem CID129309383
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate
SMILESCSc1ccc(N=O)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)16-8-7-15-12-9-10(21-4)5-6-11(12)17-19/h5-6,9,15H,7-8H2,1-4H3,(H,16,18)
InChIKeyYCYJOHIPUTZKAG-UHFFFAOYSA-N
XLogP3.74
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
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tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
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tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
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tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
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tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
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tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
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tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 169324862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate (CID 129309383) is tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate is CSc1ccc(N=O)c(NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate?
The InChIKey is YCYJOHIPUTZKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)16-8-7-15-12-9-10(21-4)5-6-11(12)17-19/h5-6,9,15H,7-8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate?
tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate has a molecular weight of 311.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate is sourced from PubChem (CID 129309383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).